Jiri Houska wrote: > when running a wavefunction optimization for a metal > at zero K, should the result be the same with > (1) occupations smearing & practically-zero degauss > and with (2) occupations fixed?
no, because fixed occupations means "at each k, occupy the N lowest states", zero smearing means "occupy all states starting from the lowest-energy ones and going to higher energy until you get the correct number of electrons". For a metal the latter procedure will in general yield a different number of filled bands for different k. Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
